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PO_1000680131330231610526678 | 10006801313302316105266786962398112124259419993682428366905615281294350592394596533731050330463956266205342469376336033952466650449597478566975394470956030 | 2025-04-16T17:50:49 | DS_b1n228x610dj_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -15,469.845995 | [
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PO_1001035816877406522231913 | 10010358168774065222319134574478776129111954157305113351008098749481254662853776278049856874005979956225184821364285317332691138774122476479468715562964924 | 2025-04-17T17:35:57 | DS_b1n228x610dj_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -15,465.244174 | [
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] | C4H10N2O4 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
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"glycine_train_FPS_QE_PBE_TS",
"glycine_train_FPS_AIMS_PBE0_MBD"
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PO_1053663139839431289660320 | 10536631398394312896603204484784013848846788113140546067836133587204373167449621561594865308243303293662014511327556434726851595585262136767609711926413320 | 2025-04-16T15:44:22 | DS_b1n228x610dj_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -30,932.822461 | [
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1.10411382,
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[
0.27422648,
2.81510537,
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],
[
0.27201173,
0.15234467,
2.07586582
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[
2.19579042,
2.2534181,
3.7953739
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[
-3.86790573,
-2.60890803,
-1.1255115
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[
1.5208613,
-1.50047339,
... | [
[
-2.879801092,
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[
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-1.950452551,
0.3669781238
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[
-0.09693284047,
0.3669781238,
-6.621450202
]
] | false | null | null | null | null | null | 9.907151 | 3.84627 | null | CO_1184673849983528976769523 | 11846738499835289767695235747810281440051810864839123817133163764685832146729180558890682050543943521653740625021500565382101859136183618154582113814057712 | 12867231337515672979931542575314257406147359012549446987431003438477179647114431765911270671715298657674801576176140341078722726908457211438428370742517103 | [
[
11.156,
0,
0
],
[
0,
5.8644,
0
],
[
-3.1269364545956546,
0,
4.330822935530932
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] | [
[
6.20617,
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[
2.40558,
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],
[
7.77722,
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[
-0.300897,
3.91094,
3.74689
],
[
10.9645,
5.28155,
0.355282
],
[
-2.21149,
1.39089,
3.45759
],
[
2.63582,
1.73193,... | [
true,
true,
true
] | C8H20N4O8 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 40 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_train_FPS_AIMS_PBE0_MBD"
] | null | data/MD/9937/MD_8804695634554787084129937.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "2x3x4"}, "hash": "8804695634554787084129937705305196876569062349847741977055411214883371785889499177386410996057366011770686042017284369891770237641823778156776844647970256", "id": "MD_8804695634554787084129937"} |
PO_1053195689511183462456561 | 10531956895111834624565614992285797324711857574766573717295961165322873685979590578116909903774777022680843683987203705106876171344979894556865533092123316 | 2025-04-16T17:48:35 | DS_b1n228x610dj_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -23,203.340172 | [
[
1.83622407,
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[
-0.58620217,
-3.66884326,
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[
-2.49092837,
-1.42805237,
0.26415522
],
[
-1.88314974,
1.70727133,
-0.92526389
],
[
-0.73872331,
-0.84478913,
-0.64931089
],
[
1.93646992,
1.... | [
[
-8.994140017,
-6.0518463,
1.295936403
],
[
-6.0518463,
-8.05577999,
-2.659458661
],
[
1.295936403,
-2.659458661,
-20.94816836
]
] | false | null | null | null | null | null | 5.491912 | 2.699959 | null | CO_1069654699712000124770575 | 1069654699712000124770575555395533454716153441123517432553409192533984640000425666960514982714838698989743206225054776495163695912782258128944600460185518 | 9541718306689370473777200257301722389049898362485506055018589298680089300671029240423408360549455009263689923590954751152613899377437131173490249763210093 | [
[
8.04531,
0,
0
],
[
-4.0226549999999985,
6.967442841320983,
0
],
[
0,
0,
6.33023
]
] | [
[
5.43054,
3.29074,
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],
[
3.02916,
3.41805,
1.40525
],
[
-0.0828876,
7.58254,
3.71316
],
[
6.79548,
1.42735,
6.04461
],
[
3.23523,
5.35705,
2.48287
],
[
2.09655,
-0.435585,
4.69298
],
[
6.04131,
2.31659,... | [
true,
true,
true
] | C6H15N3O6 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
7,
7,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 30 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_train_FPS_AIMS_PBE0_MBD"
] | null | data/MD/3237/MD_1275013719955186013193237.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "3x3x4"}, "hash": "12750137199551860131932377256894006068409205106908359450851272100841428753427414786661464189341615819360208507600567927025459385369978767392573986947112242", "id": "MD_1275013719955186013193237"} |
PO_1053142359222357718707918 | 10531423592223577187079180035755562655384228561279155374634202529820033576678065331323052290110074374880603615054864542055569547818617797295661816400996468 | 2025-04-16T17:48:04 | DS_b1n228x610dj_0 | 1 | Quantum ESPRESSO v6.3 | DFT-PBE-TS | -15,469.081171 | [
[
0.71678604,
3.55766347,
-0.50723269
],
[
1.99996037,
2.38514876,
-0.59697126
],
[
-0.39226688,
1.19936302,
5.36793886
],
[
-0.08349357,
-0.62681865,
2.7804658
],
[
-1.33223845,
-3.02989083,
5.73897753
],
[
-1.25491781,
1.75657... | [
[
-8.862699331,
-4.418511061,
-6.368378791
],
[
-4.418511061,
-5.042439568,
1.650128605
],
[
-6.368378791,
1.650128605,
6.219357382
]
] | false | null | null | null | null | null | 7.648343 | 3.249599 | null | CO_8598142064233752293625587 | 8598142064233752293625587586345694664695640037289596201843184034796006539881006615339548226297123764368313108087481643537919862197135268650789715899304458 | 8296897718788407568028742943874108277332501197817571083553192577449124732259553021258432496992250027146002712408029898219244199978766479252633419365110205 | [
[
5.0932,
0,
0
],
[
0,
7.5264,
0
],
[
-2.544710458535917,
0,
5.940117380979768
]
] | [
[
1.45838,
4.25756,
3.61063
],
[
3.85137,
0.990241,
1.6798
],
[
2.91304,
-1.73568,
5.24437
],
[
-0.431067,
2.30622,
0.409123
],
[
0.734721,
0.986442,
2.76287
],
[
-1.3987,
4.80634,
4.16063
],
[
0.806414,
5.80024,... | [
true,
true,
true
] | C4H10N2O4 | C2H5NO2 | A5B2C2D | [
"C",
"H",
"N",
"O"
] | [
0.2,
0.5,
0.1,
0.2
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6,
6,
6,
7,
7,
8,
8,
8,
8
] | 20 | 4 | 3 | [
1,
1,
1
] | [
"glycine_train_FPS_QE_PBE_TS",
"glycine_train_FPS_AIMS_PBE0_MBD"
] | null | data/MD/3358/MD_1253836397924609709183358.json | null | null | null | {"input": {"encut": "100 Ry", "kpoints": "4x2x4"}, "hash": "12538363979246097091833586420118042097224103726702180638478811883449722987643502399199118112955370205601235303336684897758604517956020966757613017737907519", "id": "MD_1253836397924609709183358"} |
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